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CAS 890095-69-9 3-(CHLOROMETHYL)-5-(TRIFLUOROMETHYL)-1,2,4-OXADIAZOLE molecular structure lightbox
CAS RN: 890095-69-9

3-(CHLOROMETHYL)-5-(TRIFLUOROMETHYL)-1,2,4-OXADIAZOLE

  • Product code: SSC-200855
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 890095-69-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

890095-69-9 / 3-(chloromethyl)-5-(trifluoromethyl)-1,2,4-oxadiazole

Standard CAS: 890095-69-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
890095-69-9
Multi CAS
No
Molecular Formula
C4H2CLF3N2O
Molecular Weight
186.520000
Exact Mass
185.980775
InChI
InChI=1S/C4H2ClF3N2O/c5-1-2-9-3(11-10-2)4(6,7)8/h1H2
InChIKey
UANFFSNPYKTHJF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
28.86
TPSA
38.92

LogP / Solubility

WLOGP
1.83
MLOGP
1.61
XLogP3
1.5
Consensus LogP
1.65
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.41
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.51
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.56

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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